methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate

C28H34N6O2 — CID 118972658

IUPACmethyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3ccccc3C)nc(N(N)CCCN3CCCCC3)c12
InChIInChI=1S/C28H34N6O2/c1-19-9-4-5-10-20(19)18-24-31-26-25(22-12-11-21(28(35)36-2)17-23(22)30-26)27(32-24)34(29)16-8-15-33-13-6-3-7-14-33/h4-5,9-12,17H,3,6-8,13-16,18,29H2,1-2H3,(H,30,31,32)
InChIKeyUXNJSRCBCGPOLT-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.35
Rot. Bonds8

About methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 118972658) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID118972658
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Namemethyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3ccccc3C)nc(N(N)CCCN3CCCCC3)c12
InChIInChI=1S/C28H34N6O2/c1-19-9-4-5-10-20(19)18-24-31-26-25(22-12-11-21(28(35)36-2)17-23(22)30-26)27(32-24)34(29)16-8-15-33-13-6-3-7-14-33/h4-5,9-12,17H,3,6-8,13-16,18,29H2,1-2H3,(H,30,31,32)
InChIKeyUXNJSRCBCGPOLT-UHFFFAOYSA-N
XLogP4.35
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 118972658) is methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc(Cc3ccccc3C)nc(N(N)CCCN3CCCCC3)c12.
What is the InChIKey of methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is UXNJSRCBCGPOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-19-9-4-5-10-20(19)18-24-31-26-25(22-12-11-21(28(35)36-2)17-23(22)30-26)27(32-24)34(29)16-8-15-33-13-6-3-7-14-33/h4-5,9-12,17H,3,6-8,13-16,18,29H2,1-2H3,(H,30,31,32).
What are the key properties of methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-[(2-methylphenyl)methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 118972658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).